6TEL
 
 | | Crystal structure of Dot1L in complex with an inhibitor (compound 10). | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, POTASSIUM ION, ... | | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | | Deposit date: | 2019-11-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
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5MW4
 | | Crystal structure of Dot1L in complex with inhibitor CPD7 [N-(3-(((R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl)(methyl)amino)propyl)-2-(3-(2-chloro-3-(2-methylpyridin-3-yl)benzo[b]thiophen-5-yl)ureido)acetamide] | | Descriptor: | Histone-lysine N-methyltransferase, H3 lysine-79 specific, N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5MVS
 | | Crystal structure of Dot1L in complex with adenosine and inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] | | Descriptor: | ADENOSINE, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-17 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.18 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5LUU
 | | Structure of the first bromodomain of BRD4 with a pyrazolo[4,3-c]pyridin fragment | | Descriptor: | 1,2-ETHANEDIOL, 1-(3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one, Bromodomain-containing protein 4 | | Authors: | Filippakopoulos, P, Picaud, S, Knapp, S, von Delft, F, Bountra, C, Arrowsmith, C.H, Edwards, A, Structural Genomics Consortium (SGC) | | Deposit date: | 2016-09-11 | | Release date: | 2016-10-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Discovery of New Bromodomain Scaffolds by Biosensor Fragment Screening.
ACS Med Chem Lett, 7, 2016
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6TEN
 | | Crystal structure of Dot1L in complex with an inhibitor (compound 11). | | Descriptor: | 3-[(4-azanyl-6-methoxy-1,3,5-triazin-2-yl)amino]-4-[[(~{S})-[2,2-bis(fluoranyl)-1,3-benzodioxol-4-yl]-(3-chloranylpyridin-2-yl)methyl]amino]benzenesulfonamide, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Scheufler, C, Stauffer, F, Be, C, Moebitz, H. | | Deposit date: | 2019-11-12 | | Release date: | 2019-12-11 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.21 Å) | | Cite: | New Potent DOT1L Inhibitors forin VivoEvaluation in Mouse.
Acs Med.Chem.Lett., 10, 2019
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5OAX
 | | Galectin-3c in complex with thiogalactoside derivate | | Descriptor: | 5,6-bis(fluoranyl)-3-[[(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[(2~{S},3~{R},4~{S},5~{R},6~{R})-4-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]sulfanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | | Authors: | Nilsson, U.J, Peterson, K, Hakansson, M, Logan, D.T. | | Deposit date: | 2017-06-25 | | Release date: | 2018-05-02 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
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7KMB
 | | ACE2-RBD Focused Refinement Using Symmetry Expansion of Applied C3 for Triple ACE2-bound SARS-CoV-2 Trimer Spike at pH 7.4 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Angiotensin-converting enzyme 2, ... | | Authors: | Gorman, J, Kwong, P.D, Shapiro, L. | | Deposit date: | 2020-11-02 | | Release date: | 2020-12-09 | | Last modified: | 2024-05-01 | | Method: | ELECTRON MICROSCOPY (3.39 Å) | | Cite: | Cryo-EM Structures of SARS-CoV-2 Spike without and with ACE2 Reveal a pH-Dependent Switch to Mediate Endosomal Positioning of Receptor-Binding Domains.
Cell Host Microbe, 28, 2020
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5MW3
 | | Crystal structure of Dot1L in complex with inhibitor CPD1 [N6-(2,6-dichlorophenyl)-N6-(pent-2-yn-1-yl)quinoline-4,6-diamine] and inhibitor CPD2 [(R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine] | | Descriptor: | (3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine, Histone-lysine N-methyltransferase, H3 lysine-79 specific, ... | | Authors: | Be, C, Koch, E, Gaul, C, Stauffer, F, Moebitz, H, Scheufler, C. | | Deposit date: | 2017-01-18 | | Release date: | 2017-03-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Discovery of Potent, Selective, and Structurally Novel Dot1L Inhibitors by a Fragment Linking Approach.
ACS Med Chem Lett, 8, 2017
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5ODY
 | | Galectin-3C in complex with dithiogalactoside derivative | | Descriptor: | 5,6-bis(fluoranyl)-3-[[(2~{R},3~{S},4~{S},5~{R},6~{S})-2-(hydroxymethyl)-6-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[4-[3,4,5-tris(fluoranyl)phenyl]-1,2,3-triazol-1-yl]oxan-2-yl]sulfanyl-3,5-bis(oxidanyl)oxan-4-yl]oxymethyl]chromen-2-one, Galectin-3 | | Authors: | Kumar, R, Peterson, K, Nilsson, U.J, Logan, D.T. | | Deposit date: | 2017-07-07 | | Release date: | 2018-05-23 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.149 Å) | | Cite: | Systematic Tuning of Fluoro-galectin-3 Interactions Provides Thiodigalactoside Derivatives with Single-Digit nM Affinity and High Selectivity.
J. Med. Chem., 61, 2018
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5BUU
 | | Crystal structure of the GluA2 ligand-binding domain (L483Y-N754S) in complex with glutamate and BPAM-321 at 2.07 A resolution | | Descriptor: | (3R)-7-chloro-2,3,4-trimethyl-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide, 1,2-ETHANEDIOL, GLUTAMIC ACID, ... | | Authors: | Larsen, A.P, Tapken, D, Frydenvang, K, Kastrup, J.S. | | Deposit date: | 2015-06-04 | | Release date: | 2016-02-17 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Synthesis and Pharmacology of Mono-, Di-, and Trialkyl-Substituted 7-Chloro-3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-Dioxides Combined with X-ray Structure Analysis to Understand the Unexpected Structure-Activity Relationship at AMPA Receptors.
Acs Chem Neurosci, 7, 2016
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5GZR
 | | Zika virus E protein complexed with a neutralizing antibody Z23-Fab | | Descriptor: | Z23 Fab heavy chain, Z23 Fab light chain, structural protein E, ... | | Authors: | Gao, G.G, Shi, Y, Peng, R, Liu, S. | | Deposit date: | 2016-10-01 | | Release date: | 2016-11-30 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (9.4 Å) | | Cite: | Molecular determinants of human neutralizing antibodies isolated from a patient infected with Zika virus
Sci Transl Med, 8, 2016
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9CTH
 | | Preliminary map of the Prothrombin-prothrombinase complex on nano discs | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Activated Factor V (FVa) heavy chain, Activated Factor V (FVa) light chain, ... | | Authors: | Stojanovski, B.M, Mohammed, B.M, Di Cera, E. | | Deposit date: | 2024-07-25 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-14 | | Method: | ELECTRON MICROSCOPY (6.47 Å) | | Cite: | The Prothrombin-Prothrombinase Interaction.
Subcell Biochem, 104, 2024
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4YUR
 | | Crystal Structure of Plk4 Kinase Domain Bound to Centrinone | | Descriptor: | 2-({2-fluoro-4-[(2-fluoro-3-nitrobenzyl)sulfonyl]phenyl}sulfanyl)-5-methoxy-N-(3-methyl-1H-pyrazol-5-yl)-6-(morpholin-4-yl)pyrimidin-4-amine, Serine/threonine-protein kinase PLK4 | | Authors: | Shiau, A.K, Motamedi, A. | | Deposit date: | 2015-03-19 | | Release date: | 2015-06-17 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Cell biology. Reversible centriole depletion with an inhibitor of Polo-like kinase 4.
Science, 348, 2015
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7R4D
 | | Bovine complex I in the presence of IM1761092, deactive class vi (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R42
 | | Bovine complex I in the presence of IM1761092, active class ii (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R41
 | | Bovine complex I in the presence of IM1761092, active class i (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R44
 | | Bovine complex I in the presence of IM1761092, active class iv (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R45
 | | Bovine complex I in the presence of IM1761092, deactive class i (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R46
 | | Bovine complex I in the presence of IM1761092, deactive class ii (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R43
 | | Bovine complex I in the presence of IM1761092, active class iii (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, Acyl carrier protein, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R48
 | | Bovine complex I in the presence of IM1761092, deactive class iv (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R47
 | | Bovine complex I in the presence of IM1761092, deactive class iii (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R4C
 | | Bovine complex I in the presence of IM1761092, deactive class v (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R4F
 | | Bovine complex I in the presence of IM1761092, slack class i (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.4 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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7R4G
 | | Bovine complex I in the presence of IM1761092, slack class ii (Composite map) | | Descriptor: | 1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLINE, 1,2-Distearoyl-sn-glycerophosphoethanolamine, 1-carbamimidoyl-3-[2-(3-chloranyl-4-iodanyl-phenyl)ethyl]guanidine, ... | | Authors: | Bridges, H.R, Blaza, J.N, Yin, Z, Chung, I, Hirst, J. | | Deposit date: | 2022-02-08 | | Release date: | 2023-02-08 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Structural basis of mammalian respiratory complex I inhibition by medicinal biguanides.
Science, 379, 2023
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